1-[(Z)-[2-[[(2R,3S)-2-[[4-[(4-aminopiperidin-1-yl)methyl]triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid

C21H28N10O8S2 — CID 118379882

About 1-[(Z)-[2-[[(2R,3S)-2-[[4-[(4-aminopiperidin-1-yl)methyl]triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid

1-[(Z)-[2-[[(2R,3S)-2-[[4-[(4-aminopiperidin-1-yl)methyl]triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid (PubChem CID 118379882) has the molecular formula C21H28N10O8S2 and a molecular weight of 612.65 g/mol. Its IUPAC name is 1-[(Z)-[2-[[(2R,3S)-2-[[4-[(4-aminopiperidin-1-yl)methyl]triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(Z)-[2-[[(2R,3S)-2-[[4-[(4-aminopiperidin-1-yl)methyl]triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid
• PubChem CID: 118379882
• Molecular Formula: C21H28N10O8S2
• Molecular Weight: 612.65 g/mol
• Exact Mass: 612.15
• IUPAC Name: 1-[(Z)-[2-[[(2R,3S)-2-[[4-[(4-aminopiperidin-1-yl)methyl]triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid
• SMILES: Nc1nc(/C(=N/OC2(C(=O)O)CC2)C(=O)N[C@@H]2C(=O)N(S(=O)(=O)O)[C@@H]2Cn2ncc(CN3CCC(N)CC3)n2)cs1
• InChI: InChI=1S/C21H28N10O8S2/c22-11-1-5-29(6-2-11)8-12-7-24-30(27-12)9-14-16(18(33)31(14)41(36,37)38)26-17(32)15(13-10-40-20(23)25-13)28-39-21(3-4-21)19(34)35/h7,10-11,14,16H,1-6,8-9,22H2,(H2,23,25)(H,26,32)(H,34,35)(H,36,37,38)/b28-15-/t14-,16+/m1/s1
• InChIKey: JPSZKGNFQJYUGV-GRQNXSDGSA-N
• XLogP: -2.22
• TPSA: 261.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.65
LogP ≤ 5	-2.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-[2-[[(2R,3S)-2-[[4-[(4-aminopiperidin-1-yl)methyl]triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid?

The IUPAC name of 1-[(Z)-[2-[[(2R,3S)-2-[[4-[(4-aminopiperidin-1-yl)methyl]triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid (CID 118379882) is 1-[(Z)-[2-[[(2R,3S)-2-[[4-[(4-aminopiperidin-1-yl)methyl]triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[(Z)-[2-[[(2R,3S)-2-[[4-[(4-aminopiperidin-1-yl)methyl]triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[(Z)-[2-[[(2R,3S)-2-[[4-[(4-aminopiperidin-1-yl)methyl]triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid is Nc1nc(/C(=N/OC2(C(=O)O)CC2)C(=O)N[C@@H]2C(=O)N(S(=O)(=O)O)[C@@H]2Cn2ncc(CN3CCC(N)CC3)n2)cs1.

What is the InChIKey of 1-[(Z)-[2-[[(2R,3S)-2-[[4-[(4-aminopiperidin-1-yl)methyl]triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid?

The InChIKey is JPSZKGNFQJYUGV-GRQNXSDGSA-N. The full InChI is InChI=1S/C21H28N10O8S2/c22-11-1-5-29(6-2-11)8-12-7-24-30(27-12)9-14-16(18(33)31(14)41(36,37)38)26-17(32)15(13-10-40-20(23)25-13)28-39-21(3-4-21)19(34)35/h7,10-11,14,16H,1-6,8-9,22H2,(H2,23,25)(H,26,32)(H,34,35)(H,36,37,38)/b28-15-/t14-,16+/m1/s1.

What are the key properties of 1-[(Z)-[2-[[(2R,3S)-2-[[4-[(4-aminopiperidin-1-yl)methyl]triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid?

1-[(Z)-[2-[[(2R,3S)-2-[[4-[(4-aminopiperidin-1-yl)methyl]triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid has a molecular weight of 612.65 g/mol, XLogP of -2.22, 11 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(Z)-[2-[[(2R,3S)-2-[[4-[(4-aminopiperidin-1-yl)methyl]triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid is sourced from PubChem (CID 118379882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).